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Reaction pathways for HCN on transition metal surfaces
Mohammed Abdel-Rahman1, Xu Feng, Mark Muir
1Department of Chemistry, University of Illinois at Chicago, 845 W Taylor Street, Chicago, IL 60607, USA. mtrenary@uic.edu.
Physical Chemistry Chemical Physics : PCCP
|February 19, 2019
Summary
Hydrogen cyanide (HCN) adsorption on metal surfaces shows varied reactivity. On palladium (Pd), HCN forms aminocarbyne, while on ruthenium (Ru), it decomposes to atoms.
Area of Science:
- Surface Science
- Chemical Physics
- Materials Science
Background:
- Understanding the surface chemistry of hydrogen cyanide (HCN) is crucial for catalysis and materials science.
- Previous studies have investigated HCN adsorption on platinum (Pt) and copper (Cu) surfaces.
Purpose of the Study:
- To investigate the adsorption and decomposition pathways of HCN on palladium (Pd) and ruthenium (Ru) metal surfaces.
- To compare the reactivity of HCN on Pd(111) and Ru(001) with previously studied Pt(111) and Cu(100) surfaces.
Main Methods:
- Reflection absorption infrared spectroscopy (RAIRS) was employed to study surface species.
- Density functional theory (DFT) calculations were used to determine stable structures and reaction mechanisms.
Main Results:
- At low temperatures, HCN adsorbs molecularly on Pd(111) and Ru(001), retaining its C-H bond and triple CN bond.
- Upon heating Pd(111), HCN transforms into the aminocarbyne (CNH2) species, a stable intermediate.
- HCN desorbs molecularly from Cu(100) without reaction, while on Ru(001), it decomposes into atomic species without forming stable intermediates.
Conclusions:
- The reactivity of HCN on metal surfaces is highly dependent on the substrate.
- Palladium facilitates the formation of aminocarbyne from HCN, while ruthenium leads to complete decomposition.
- The findings provide insights into surface reaction mechanisms and catalyst design.
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